4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C24H24ClFO3 — CID 67256942

IUPAC4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCC1(C)OC(C)(C)C(=O)C(c2cc(-c3cccc(Cl)c3F)ccc2C2CC2)C1=O
InChIInChI=1S/C24H24ClFO3/c1-23(2)21(27)19(22(28)24(3,4)29-23)17-12-14(10-11-15(17)13-8-9-13)16-6-5-7-18(25)20(16)26/h5-7,10-13,19H,8-9H2,1-4H3
InChIKeyVIRHTAADXAPRDX-UHFFFAOYSA-N
MW414.90 g/mol
LogP5.83
Rot. Bonds3

About 4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 67256942) has the molecular formula C24H24ClFO3 and a molecular weight of 414.90 g/mol. Its IUPAC name is 4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID67256942
Molecular FormulaC24H24ClFO3
Molecular Weight414.90 g/mol
Exact Mass414.14
IUPAC Name4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCC1(C)OC(C)(C)C(=O)C(c2cc(-c3cccc(Cl)c3F)ccc2C2CC2)C1=O
InChIInChI=1S/C24H24ClFO3/c1-23(2)21(27)19(22(28)24(3,4)29-23)17-12-14(10-11-15(17)13-8-9-13)16-6-5-7-18(25)20(16)26/h5-7,10-13,19H,8-9H2,1-4H3
InChIKeyVIRHTAADXAPRDX-UHFFFAOYSA-N
XLogP5.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.90
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 67256942) is 4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CC1(C)OC(C)(C)C(=O)C(c2cc(-c3cccc(Cl)c3F)ccc2C2CC2)C1=O.
What is the InChIKey of 4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is VIRHTAADXAPRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFO3/c1-23(2)21(27)19(22(28)24(3,4)29-23)17-12-14(10-11-15(17)13-8-9-13)16-6-5-7-18(25)20(16)26/h5-7,10-13,19H,8-9H2,1-4H3.
What are the key properties of 4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 414.90 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 67256942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).